Rydberg orbitals from GENANO - again

Posted by Marcin Andrzejak on October 29, 2015 at 10:24:37:

In january I asked the developers to look into the problem I encountered when trying to generate rydberg orbitals for bithiophene for the ANO-L basis set in the aug-TZ contraction, using the GENANO package.

This procedure works fine for smaller contractions (aug-DZ and TZ), but it crashes for the aug-TZ contraction.

The output reads as follows:
++ --------- Input file ---------

&GENANO &END
NOTHreshold
1.0d-8
Sets
2
Weights
0.5 0.5
Center
X
Rydberg

-- ----------------------------------

--- Start Module: genano at Fri Jan 9 12:30:20 2015

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MOLCAS executing module GENANO with 1024 MB of memory
at 12:30:20 Fri Jan 9 2015
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

--------------------------------------------------

Adding density matrix 1 with weight 0.500

Reading one-el. file: ONE001
nSym: 4
nBas: 223 112 104 207

Number of primitives per shell: 0 6 0 6 0 0 10 0

Reading orbital file: NAT001
Orbital set: * RASSCF average (pseudo-natural) orbitals
Unknown basis function: 3d2-
--- Stop Module: genano at Fri Jan 9 12:30:21 2015 /rc= _INPUT_ERROR_ ---

User input error

Unfortunately, I have not been able to find any error in the input fire for genano, or in the input files for the calculations for kations (which generate electronic densities necessary for producing the Rydberg orbitals).

Also, the line:
Number of primitives per shell: 0 6 0 6 0 0 10 0
looks suspect. In calculations that end suscessfully this line looks like that:
Number of primitives per shell: 8 8 8 0 0 0 0 0
(I am using eight primitives for every s, p and d Rydberg orbital).

I reported a bug, but noone seems to have noticed it. now the same thing happened for the Rydberg orbitals for bipyrrole, this time using the aug-triple dzeta contraction of the ANO-L basis.

Perhaps since January someone have had an idea what may be responsible for the erratic begavior of GENANO
for larger basis sets?

Best regards!
Marcin

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Comments:
: In january I asked the developers to look into the problem I encountered when trying to generate rydberg orbitals for bithiophene for the ANO-L basis set in the aug-TZ contraction, using the GENANO package. : This procedure works fine for smaller contractions (aug-DZ and TZ), but it crashes for the aug-TZ contraction. : The output reads as follows: : ++ --------- Input file --------- : &GENANO &END : NOTHreshold : 1.0d-8 : Sets : 2 : Weights : 0.5 0.5 : Center : X : Rydberg : -- ---------------------------------- : --- Start Module: genano at Fri Jan 9 12:30:20 2015 : : ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() : MOLCAS executing module GENANO with 1024 MB of memory : at 12:30:20 Fri Jan 9 2015 : ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() : -------------------------------------------------- : Adding density matrix 1 with weight 0.500 : Reading one-el. file: ONE001 : nSym: 4 : nBas: 223 112 104 207 : Number of primitives per shell: 0 6 0 6 0 0 10 0 : Reading orbital file: NAT001 : Orbital set: * RASSCF average (pseudo-natural) orbitals : Unknown basis function: 3d2- : --- Stop Module: genano at Fri Jan 9 12:30:21 2015 /rc= _INPUT_ERROR_ --- : User input error : Unfortunately, I have not been able to find any error in the input fire for genano, or in the input files for the calculations for kations (which generate electronic densities necessary for producing the Rydberg orbitals). : Also, the line: : Number of primitives per shell: 0 6 0 6 0 0 10 0 : looks suspect. In calculations that end suscessfully this line looks like that: : Number of primitives per shell: 8 8 8 0 0 0 0 0 : (I am using eight primitives for every s, p and d Rydberg orbital). : I reported a bug, but noone seems to have noticed it. now the same thing happened for the Rydberg orbitals for bipyrrole, this time using the aug-triple dzeta contraction of the ANO-L basis. : Perhaps since January someone have had an idea what may be responsible for the erratic begavior of GENANO : for larger basis sets? : Best regards! : Marcin

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